3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole

C20H21N3O3 — CID 171355791

IUPAC3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole
SMILESCOc1cc(C2=NNC(c3c[nH]c4ccccc34)C2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O3/c1-24-18-8-12(9-19(25-2)20(18)26-3)16-10-17(23-22-16)14-11-21-15-7-5-4-6-13(14)15/h4-9,11,17,21,23H,10H2,1-3H3
InChIKeyNIGIJSAMUYVTAP-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.63
Rot. Bonds5

About 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole

3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole (PubChem CID 171355791) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole.

Molecular Properties

Compound Name3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole
PubChem CID171355791
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole
SMILESCOc1cc(C2=NNC(c3c[nH]c4ccccc34)C2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O3/c1-24-18-8-12(9-19(25-2)20(18)26-3)16-10-17(23-22-16)14-11-21-15-7-5-4-6-13(14)15/h4-9,11,17,21,23H,10H2,1-3H3
InChIKeyNIGIJSAMUYVTAP-UHFFFAOYSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole?
The IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole (CID 171355791) is 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole.
What is the SMILES notation for 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole?
The canonical SMILES for 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole is COc1cc(C2=NNC(c3c[nH]c4ccccc34)C2)cc(OC)c1OC.
What is the InChIKey of 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole?
The InChIKey is NIGIJSAMUYVTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-24-18-8-12(9-19(25-2)20(18)26-3)16-10-17(23-22-16)14-11-21-15-7-5-4-6-13(14)15/h4-9,11,17,21,23H,10H2,1-3H3.
What are the key properties of 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole?
3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole has a molecular weight of 351.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 171355791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).